HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pca21 (29) | 12.584 | 5.652 | 47.625 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.283 | 5.617 | 47.245 | 90.00 | 90.00 | 90.00 | -2242.532 eV | 0.63% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.412 | 5.509 | 47.145 | 90.00 | 90.00 | 90.00 | -249471.332 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pca21 (29) | 12.528 | 5.632 | 47.701 | 90.00 | 90.00 | 90.00 | -2236.981 eV | 0.16% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.411 | 5.899 | 46.604 | 90.00 | 90.00 | 90.00 | -2243.586 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.482 | 5.379 | 46.403 | 90.00 | 90.00 | 90.00 | -249471.696 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.469 | 5.556 | 47.068 | 90.00 | 90.00 | 90.00 | -2236.883 eV | 0.63% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.